Bugs item #3117263, was opened at 2010-11-24 04:44
Message generated for change (Tracker Item Submitted) made by nobody
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Category: File Translation
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: SDF to FS makes OBABEL to crash
Initial Comment:
When converting the following SDF to FS OBABEL CRASES;
846
-OEChem-11091000262D
68 73 0 1 0 0 0 0 0999 V2000
10.3995 2.3517 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 10.3001 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
7.2870 10.3118 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.1076 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
9.7103 6.0785 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
14.8647 10.3072 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
19.7403 10.3188 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
12.4533 6.1147 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
22.1636 6.0855 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
11.3445 0.3637 0.0000 I 4 0 0 0 0 0 0 0 0 0 0 0
2.4348 4.2042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2696 1.4014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4231 1.4073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.8881 4.2112 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
19.7228 1.4084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.8764 1.4144 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17.2938 0.0071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8972 5.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 8.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1591 3.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 8.9045 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.7220 8.8930 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.2938 8.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4533 8.9115 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.1753 8.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9315 3.5046 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.6878 5.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 6.0605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.8581 4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 6.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0609 6.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0609 3.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 8.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0666 8.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2652 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0609 2.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 6.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2753 6.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 2.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 8.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2870 8.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8464 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 6.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5016 6.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 8.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5074 8.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2938 6.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3114 4.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0793 6.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5141 6.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0793 8.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5199 8.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5141 3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0968 3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8706 8.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7403 8.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5141 2.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8706 6.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7286 6.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0910 2.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2997 1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6619 8.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9606 8.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6619 6.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9549 6.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7228 4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 42 1 0 0 0 0
3 43 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 0 0 0 0
6 57 1 0 0 0 0
7 58 1 0 0 0 0
8 66 1 0 0 0 0
9 67 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
13 41 1 0 0 0 0
14 44 1 0 0 0 0
15 56 1 0 0 0 0
16 59 1 0 0 0 0
17 62 1 0 0 0 0
18 63 1 0 0 0 0
19 29 1 0 0 0 0
19 36 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 64 1 0 0 0 0
26 65 2 0 0 0 0
27 68 1 0 0 0 0
28 68 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
30 37 2 0 0 0 0
31 34 1 0 0 0 0
31 39 2 0 0 0 0
32 35 2 0 0 0 0
32 40 1 0 0 0 0
33 36 1 0 0 0 0
33 38 2 0 0 0 0
34 42 2 0 0 0 0
35 43 1 0 0 0 0
37 41 1 0 0 0 0
38 44 1 0 0 0 0
39 45 1 0 0 0 0
40 46 2 0 0 0 0
41 44 2 0 0 0 0
42 47 1 0 0 0 0
43 48 2 0 0 0 0
45 47 2 0 0 0 0
46 48 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
49 52 2 0 0 0 0
50 55 1 0 0 0 0
50 56 2 0 0 0 0
51 53 1 0 0 0 0
51 60 2 0 0 0 0
52 54 1 0 0 0 0
52 61 1 0 0 0 0
53 57 2 0 0 0 0
54 58 2 0 0 0 0
55 59 2 0 0 0 0
55 68 1 0 0 0 0
56 62 1 0 0 0 0
57 64 1 0 0 0 0
58 65 1 0 0 0 0
59 63 1 0 0 0 0
60 66 1 0 0 0 0
61 67 2 0 0 0 0
62 63 2 0 0 0 0
64 66 2 0 0 0 0
65 67 1 0 0 0 0
A 1
OR
M CHG 4 22 -1 23 -1 25 -1 27 -1
M ISO 1 10 131
M END
> <PUBCHEM_COMPOUND_ID_TYPE>
0
> <PUBCHEM_TOTAL_CHARGE>
-4
> <PUBCHEM_SUBSTANCE_ID>
846
> <PUBCHEM_SUBSTANCE_VERSION>
1
> <PUBCHEM_EXT_DATASOURCE_NAME>
MOLI
> <PUBCHEM_EXT_DATASOURCE_REGID>
MOLI000864
> <PUBCHEM_SUBSTANCE_COMMENT>
MOLI - NCI Molecular Imaging Agents
[131I]-RB; [131I]-rose bengal
> <PUBCHEM_SUBSTANCE_SYNONYM>
MOLI000864
> <PUBCHEM_XREF_EXT_ID>
MOLI000864
> <PUBCHEM_COORDINATE_TYPE>
1
3
$$$$
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